tert-butyl N-[6-[3-[2-[cyclopropanecarbonyl(methyl)amino]ethoxy]phenyl]-2-(ethylamino)-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-9-yl]-N-[3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]propyl]carbamate;2,2-dimethylpropane;ethane

C53H78N12O6 — CID 145396121

About tert-butyl N-[6-[3-[2-[cyclopropanecarbonyl(methyl)amino]ethoxy]phenyl]-2-(ethylamino)-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-9-yl]-N-[3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]propyl]carbamate;2,2-dimethylpropane;ethane

tert-butyl N-[6-[3-[2-[cyclopropanecarbonyl(methyl)amino]ethoxy]phenyl]-2-(ethylamino)-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-9-yl]-N-[3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]propyl]carbamate;2,2-dimethylpropane;ethane (PubChem CID 145396121) has the molecular formula C53H78N12O6 and a molecular weight of 979.28 g/mol. Its IUPAC name is tert-butyl N-[6-[3-[2-[cyclopropanecarbonyl(methyl)amino]ethoxy]phenyl]-2-(ethylamino)-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-9-yl]-N-[3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]propyl]carbamate;2,2-dimethylpropane;ethane.

Molecular Properties

• Compound Name: tert-butyl N-[6-[3-[2-[cyclopropanecarbonyl(methyl)amino]ethoxy]phenyl]-2-(ethylamino)-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-9-yl]-N-[3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]propyl]carbamate;2,2-dimethylpropane;ethane
• PubChem CID: 145396121
• Molecular Formula: C53H78N12O6
• Molecular Weight: 979.28 g/mol
• Exact Mass: 978.62
• IUPAC Name: tert-butyl N-[6-[3-[2-[cyclopropanecarbonyl(methyl)amino]ethoxy]phenyl]-2-(ethylamino)-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-9-yl]-N-[3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]propyl]carbamate;2,2-dimethylpropane;ethane
• SMILES: CC.CC(C)(C)C.CCNc1ncc2c(n1)N(C)CCN(c1cccc(CCCN(C(=O)OC(C)(C)C)N3CCN(c4cccc(OCCN(C)C(=O)C5CC5)c4)C(=O)c4cnc(NCC)nc43)c1)C2=O
• InChI: InChI=1S/C46H60N12O6.C5H12.C2H6/c1-8-47-43-49-29-36-38(51-43)53(6)21-22-55(41(36)60)33-15-10-13-31(27-33)14-12-20-58(45(62)64-46(3,4)5)57-24-23-56(42(61)37-30-50-44(48-9-2)52-39(37)57)34-16-11-17-35(28-34)63-26-25-54(7)40(59)32-18-19-32;1-5(2,3)4;1-2/h10-11,13,15-17,27-30,32H,8-9,12,14,18-26H2,1-7H3,(H,47,49,51)(H,48,50,52);1-4H3;1-2H3
• InChIKey: CWLCYSPECSAMOU-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 181.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.28
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[3-[2-[cyclopropanecarbonyl(methyl)amino]ethoxy]phenyl]-2-(ethylamino)-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-9-yl]-N-[3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]propyl]carbamate;2,2-dimethylpropane;ethane?

The IUPAC name of tert-butyl N-[6-[3-[2-[cyclopropanecarbonyl(methyl)amino]ethoxy]phenyl]-2-(ethylamino)-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-9-yl]-N-[3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]propyl]carbamate;2,2-dimethylpropane;ethane (CID 145396121) is tert-butyl N-[6-[3-[2-[cyclopropanecarbonyl(methyl)amino]ethoxy]phenyl]-2-(ethylamino)-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-9-yl]-N-[3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]propyl]carbamate;2,2-dimethylpropane;ethane.

What is the SMILES notation for tert-butyl N-[6-[3-[2-[cyclopropanecarbonyl(methyl)amino]ethoxy]phenyl]-2-(ethylamino)-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-9-yl]-N-[3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]propyl]carbamate;2,2-dimethylpropane;ethane?

The canonical SMILES for tert-butyl N-[6-[3-[2-[cyclopropanecarbonyl(methyl)amino]ethoxy]phenyl]-2-(ethylamino)-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-9-yl]-N-[3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]propyl]carbamate;2,2-dimethylpropane;ethane is CC.CC(C)(C)C.CCNc1ncc2c(n1)N(C)CCN(c1cccc(CCCN(C(=O)OC(C)(C)C)N3CCN(c4cccc(OCCN(C)C(=O)C5CC5)c4)C(=O)c4cnc(NCC)nc43)c1)C2=O.

What is the InChIKey of tert-butyl N-[6-[3-[2-[cyclopropanecarbonyl(methyl)amino]ethoxy]phenyl]-2-(ethylamino)-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-9-yl]-N-[3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]propyl]carbamate;2,2-dimethylpropane;ethane?

The InChIKey is CWLCYSPECSAMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60N12O6.C5H12.C2H6/c1-8-47-43-49-29-36-38(51-43)53(6)21-22-55(41(36)60)33-15-10-13-31(27-33)14-12-20-58(45(62)64-46(3,4)5)57-24-23-56(42(61)37-30-50-44(48-9-2)52-39(37)57)34-16-11-17-35(28-34)63-26-25-54(7)40(59)32-18-19-32;1-5(2,3)4;1-2/h10-11,13,15-17,27-30,32H,8-9,12,14,18-26H2,1-7H3,(H,47,49,51)(H,48,50,52);1-4H3;1-2H3.

What are the key properties of tert-butyl N-[6-[3-[2-[cyclopropanecarbonyl(methyl)amino]ethoxy]phenyl]-2-(ethylamino)-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-9-yl]-N-[3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]propyl]carbamate;2,2-dimethylpropane;ethane?

tert-butyl N-[6-[3-[2-[cyclopropanecarbonyl(methyl)amino]ethoxy]phenyl]-2-(ethylamino)-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-9-yl]-N-[3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]propyl]carbamate;2,2-dimethylpropane;ethane has a molecular weight of 979.28 g/mol, XLogP of 8.80, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[3-[2-[cyclopropanecarbonyl(methyl)amino]ethoxy]phenyl]-2-(ethylamino)-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-9-yl]-N-[3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]propyl]carbamate;2,2-dimethylpropane;ethane is sourced from PubChem (CID 145396121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).